N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 664938
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(c(c(c1)F)F)F)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)c(c(c1)F)F)C(=O)N(C)C
• InChI: InChI=1S/C20H23F3N4O/c1-4-7-27-17-6-5-13(10-14(17)19(25-27)20(28)26(2)3)24-11-12-8-15(21)18(23)16(22)9-12/h4,8-9,13,24H,1,5-7,10-11H2,2-3H3
• InChIKey: KHQVRGGKMWMCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-[(3,4,5-trifluorobenzyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15696421
• LogD (pH = 7.4): 1.7175939
• Log P: 3.1241052
• 摩尔折射率: 113.501 cm^3
• 极化性: 37.48607 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6